[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone

C22H29N3O2 — CID 72924945

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
SMILESCN1CCN(C[C@@H]2CN(C(=O)c3ccc4ccccc4c3)C[C@@H]2CO)CC1
InChIInChI=1S/C22H29N3O2/c1-23-8-10-24(11-9-23)13-20-14-25(15-21(20)16-26)22(27)19-7-6-17-4-2-3-5-18(17)12-19/h2-7,12,20-21,26H,8-11,13-16H2,1H3/t20-,21-/m1/s1
InChIKeyIATAZBUIWZZPHZ-NHCUHLMSSA-N
MW367.49 g/mol
LogP1.77
Rot. Bonds4

About [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone

[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone (PubChem CID 72924945) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
PubChem CID72924945
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
SMILESCN1CCN(C[C@@H]2CN(C(=O)c3ccc4ccccc4c3)C[C@@H]2CO)CC1
InChIInChI=1S/C22H29N3O2/c1-23-8-10-24(11-9-23)13-20-14-25(15-21(20)16-26)22(27)19-7-6-17-4-2-3-5-18(17)12-19/h2-7,12,20-21,26H,8-11,13-16H2,1H3/t20-,21-/m1/s1
InChIKeyIATAZBUIWZZPHZ-NHCUHLMSSA-N
XLogP1.77
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone with MolForge

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Related Compounds

2-Naphthalenyl-1-piperidinylmethanone
CID 593461
(S)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 11220185
(R)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 11323940
N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218397
(4-Methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 883764
4-(Naphthalene-2-carbonyl)-piperazine-1-carboxylic acid ethyl ester
CID 883848
(3,5-Dimethylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 24686521
N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]naphthalene-2-carboxamide
CID 24819765
(4-Methylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 787690
3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25217299
6-Phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217640
4-[1-Oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218402

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone (CID 72924945) is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone is CN1CCN(C[C@@H]2CN(C(=O)c3ccc4ccccc4c3)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone?
The InChIKey is IATAZBUIWZZPHZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-23-8-10-24(11-9-23)13-20-14-25(15-21(20)16-26)22(27)19-7-6-17-4-2-3-5-18(17)12-19/h2-7,12,20-21,26H,8-11,13-16H2,1H3/t20-,21-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone?
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 367.49 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 72924945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).